2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone

C20H34BN3O3 — CID 59273553

IUPAC2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC1(C)[C@@H]2C[C@H]1[C@]1(C)OB(C3CCCN3C(=O)CN[C@@H]3CCNC3)O[C@@H]1C2
InChIInChI=1S/C20H34BN3O3/c1-19(2)13-9-15(19)20(3)16(10-13)26-21(27-20)17-5-4-8-24(17)18(25)12-23-14-6-7-22-11-14/h13-17,22-23H,4-12H2,1-3H3/t13-,14-,15-,16-,17?,20+/m1/s1
InChIKeyGVKYDJCQMGKHJA-OUHXMZDTSA-N
MW375.32 g/mol
LogP1.20
Rot. Bonds4

About 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone

2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 59273553) has the molecular formula C20H34BN3O3 and a molecular weight of 375.32 g/mol. Its IUPAC name is 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID59273553
Molecular FormulaC20H34BN3O3
Molecular Weight375.32 g/mol
Exact Mass375.27
IUPAC Name2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC1(C)[C@@H]2C[C@H]1[C@]1(C)OB(C3CCCN3C(=O)CN[C@@H]3CCNC3)O[C@@H]1C2
InChIInChI=1S/C20H34BN3O3/c1-19(2)13-9-15(19)20(3)16(10-13)26-21(27-20)17-5-4-8-24(17)18(25)12-23-14-6-7-22-11-14/h13-17,22-23H,4-12H2,1-3H3/t13-,14-,15-,16-,17?,20+/m1/s1
InChIKeyGVKYDJCQMGKHJA-OUHXMZDTSA-N
XLogP1.20
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 11004835
tert-butyl N-[(2S)-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 70312969
tert-butyl N-[(2R)-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 168274647
(2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide
CID 90655058
(2S)-2-amino-N-[2-(methylamino)-2-oxoethyl]-4-[(1R,5S)-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decan-3-yl]butanamide
CID 44319768
2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide;hydrochloride
CID 171345217
[(2S)-6-amino-1-oxo-1-[[(2R)-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride
CID 86576278
[(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride
CID 86576279
(2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide
CID 71667671
Pinanediol talabostat boronate
CID 10020632
2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide
CID 59492155
2,2,2-trifluoro-N-[2-oxo-2-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethyl]-N-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide
CID 72306395

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone (CID 59273553) is 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone is CC1(C)[C@@H]2C[C@H]1[C@]1(C)OB(C3CCCN3C(=O)CN[C@@H]3CCNC3)O[C@@H]1C2.
What is the InChIKey of 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is GVKYDJCQMGKHJA-OUHXMZDTSA-N. The full InChI is InChI=1S/C20H34BN3O3/c1-19(2)13-9-15(19)20(3)16(10-13)26-21(27-20)17-5-4-8-24(17)18(25)12-23-14-6-7-22-11-14/h13-17,22-23H,4-12H2,1-3H3/t13-,14-,15-,16-,17?,20+/m1/s1.
What are the key properties of 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone?
2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 375.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59273553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).