(3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate

C15H22N4O4 — CID 175123042

IUPAC(3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate
SMILESCC(C)(C)N(C(=O)Oc1ccncc1[N+](=O)[O-])[C@H]1CCCNC1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)18(11-5-4-7-16-9-11)14(20)23-13-6-8-17-10-12(13)19(21)22/h6,8,10-11,16H,4-5,7,9H2,1-3H3/t11-/m0/s1
InChIKeyKPKLGLQDOVRKQC-NSHDSACASA-N
MW322.37 g/mol
LogP2.34
Rot. Bonds3

About (3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate

(3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate (PubChem CID 175123042) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate.

Molecular Properties

Compound Name(3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate
PubChem CID175123042
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name(3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate
SMILESCC(C)(C)N(C(=O)Oc1ccncc1[N+](=O)[O-])[C@H]1CCCNC1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)18(11-5-4-7-16-9-11)14(20)23-13-6-8-17-10-12(13)19(21)22/h6,8,10-11,16H,4-5,7,9H2,1-3H3/t11-/m0/s1
InChIKeyKPKLGLQDOVRKQC-NSHDSACASA-N
XLogP2.34
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.34
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 (3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate?
The IUPAC name of (3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate (CID 175123042) is (3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate.
What is the SMILES notation for (3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate?
The canonical SMILES for (3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate is CC(C)(C)N(C(=O)Oc1ccncc1[N+](=O)[O-])[C@H]1CCCNC1.
What is the InChIKey of (3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate?
The InChIKey is KPKLGLQDOVRKQC-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)18(11-5-4-7-16-9-11)14(20)23-13-6-8-17-10-12(13)19(21)22/h6,8,10-11,16H,4-5,7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate?
(3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate has a molecular weight of 322.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate is sourced from PubChem (CID 175123042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).