tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate

C18H27N3O3 — CID 86682518

IUPACtert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](c2ccncc2N)O[C@H]2CCC[C@@H]12
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(22)21-14-9-16(11-7-8-20-10-13(11)19)23-15-6-4-5-12(14)15/h7-8,10,12,14-16H,4-6,9,19H2,1-3H3,(H,21,22)/t12-,14-,15-,16-/m0/s1
InChIKeyQDRQNFREJJWLAR-TUUVXOQKSA-N
MW333.43 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate

tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate (PubChem CID 86682518) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
PubChem CID86682518
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](c2ccncc2N)O[C@H]2CCC[C@@H]12
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(22)21-14-9-16(11-7-8-20-10-13(11)19)23-15-6-4-5-12(14)15/h7-8,10,12,14-16H,4-6,9,19H2,1-3H3,(H,21,22)/t12-,14-,15-,16-/m0/s1
InChIKeyQDRQNFREJJWLAR-TUUVXOQKSA-N
XLogP3.19
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxyoxan-4-yl]carbamate
CID 77241045
tert-butyl N-[(2S,4R,6S)-2-(3-amino-4-pyridinyl)-6-methyloxan-4-yl]carbamate
CID 123505509
tert-butyl N-[6-(3-amino-4-pyridinyl)-2-cyclopropyl-3-hydroxy-3-methyloxan-4-yl]carbamate
CID 77241039
tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
CID 59455656
tert-butyl N-[(3R,4R)-1-(3-amino-4-pyridinyl)-4-fluoropiperidin-3-yl]carbamate
CID 58386807
tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
CID 160939669
tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate
CID 162161129
tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate
CID 157330908
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[1-(3-amino-4-pyridinyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate
CID 77419825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate (CID 86682518) is tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](c2ccncc2N)O[C@H]2CCC[C@@H]12.
What is the InChIKey of tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate?
The InChIKey is QDRQNFREJJWLAR-TUUVXOQKSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)24-17(22)21-14-9-16(11-7-8-20-10-13(11)19)23-15-6-4-5-12(14)15/h7-8,10,12,14-16H,4-6,9,19H2,1-3H3,(H,21,22)/t12-,14-,15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate?
tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate has a molecular weight of 333.43 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate is sourced from PubChem (CID 86682518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).