tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate

C18H26N4O4 — CID 86726687

IUPACtert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2c([N+](=O)[O-])cnc3c2CCC3)C1
InChIInChI=1S/C18H26N4O4/c1-18(2,3)26-17(23)20-12-6-5-9-21(11-12)16-13-7-4-8-14(13)19-10-15(16)22(24)25/h10,12H,4-9,11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyABVPGLAUGJFQBR-LBPRGKRZSA-N
MW362.43 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate (PubChem CID 86726687) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate
PubChem CID86726687
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Nametert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2c([N+](=O)[O-])cnc3c2CCC3)C1
InChIInChI=1S/C18H26N4O4/c1-18(2,3)26-17(23)20-12-6-5-9-21(11-12)16-13-7-4-8-14(13)19-10-15(16)22(24)25/h10,12H,4-9,11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyABVPGLAUGJFQBR-LBPRGKRZSA-N
XLogP2.97
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate (CID 86726687) is tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2c([N+](=O)[O-])cnc3c2CCC3)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate?
The InChIKey is ABVPGLAUGJFQBR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-18(2,3)26-17(23)20-12-6-5-9-21(11-12)16-13-7-4-8-14(13)19-10-15(16)22(24)25/h10,12H,4-9,11H2,1-3H3,(H,20,23)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate has a molecular weight of 362.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 86726687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).