2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one

C25H36BNO3 — CID 159474852

IUPAC2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one
SMILESCC1(C)[C@@H]2C[C@H]3OB(C(CC(=O)C(N)Cc4ccccc4)CC4CC4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C25H36BNO3/c1-24(2)18-13-22(24)25(3)23(14-18)29-26(30-25)19(11-17-9-10-17)15-21(28)20(27)12-16-7-5-4-6-8-16/h4-8,17-20,22-23H,9-15,27H2,1-3H3/t18-,19?,20?,22-,23+,25-/m0/s1
InChIKeyOWVOQWFOBHTRCX-NOJZYZBOSA-N
MW409.38 g/mol
LogP4.41
Rot. Bonds8

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

2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one (PubChem CID 159474852) has the molecular formula C25H36BNO3 and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one.

Molecular Properties

Compound Name2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one
PubChem CID159474852
Molecular FormulaC25H36BNO3
Molecular Weight409.38 g/mol
Exact Mass409.28
IUPAC Name2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one
SMILESCC1(C)[C@@H]2C[C@H]3OB(C(CC(=O)C(N)Cc4ccccc4)CC4CC4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C25H36BNO3/c1-24(2)18-13-22(24)25(3)23(14-18)29-26(30-25)19(11-17-9-10-17)15-21(28)20(27)12-16-7-5-4-6-8-16/h4-8,17-20,22-23H,9-15,27H2,1-3H3/t18-,19?,20?,22-,23+,25-/m0/s1
InChIKeyOWVOQWFOBHTRCX-NOJZYZBOSA-N
XLogP4.41
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
[(2R)-5-acetamido-1-cyclopropyl-4-oxo-6-phenylhexan-2-yl]boronic acid;2-acetamido-3-phenylpropanoic acid;3-amino-4-phenylbutan-2-one;N-[(5R)-6-cyclopropyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]acetamide;(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate;chloride
CID 158814854
(2R,3S,6S)-6-amino-3-methyl-1-phenyl-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-5-one
CID 146690208
(2S)-2-amino-3-phenyl-N-[(2R)-2-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
CID 71562983
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 53354421
[(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium
CID 159726600
methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596368
[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68531322
[(2S)-1-oxo-3-phenyl-1-[[3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]propan-2-yl]azanium chloride
CID 86576319
[(2S,6S)-3-oxo-1,6-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]azanium
CID 162114296
3-phenyl-1-[(1S,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 164889520

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one?
The IUPAC name of 2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one (CID 159474852) is 2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one.
What is the SMILES notation for 2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one?
The canonical SMILES for 2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one is CC1(C)[C@@H]2C[C@H]3OB(C(CC(=O)C(N)Cc4ccccc4)CC4CC4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of 2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one?
The InChIKey is OWVOQWFOBHTRCX-NOJZYZBOSA-N. The full InChI is InChI=1S/C25H36BNO3/c1-24(2)18-13-22(24)25(3)23(14-18)29-26(30-25)19(11-17-9-10-17)15-21(28)20(27)12-16-7-5-4-6-8-16/h4-8,17-20,22-23H,9-15,27H2,1-3H3/t18-,19?,20?,22-,23+,25-/m0/s1.
What are the key properties of 2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one?
2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one has a molecular weight of 409.38 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one is sourced from PubChem (CID 159474852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).