cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide

C13H17N3O4 — CID 94353102

IUPACcis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide
SMILESCOc1c(C)cnc(CNC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O4/c1-7-5-14-10(8(2)12(7)20-3)6-15-13(17)9-4-11(9)16(18)19/h5,9,11H,4,6H2,1-3H3,(H,15,17)/t9-,11+/m0/s1
InChIKeyHTJDRRPOBHEBOP-GXSJLCMTSA-N
MW279.30 g/mol
LogP0.99
Rot. Bonds5

About cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide

cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 94353102) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID94353102
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namecis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide
SMILESCOc1c(C)cnc(CNC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O4/c1-7-5-14-10(8(2)12(7)20-3)6-15-13(17)9-4-11(9)16(18)19/h5,9,11H,4,6H2,1-3H3,(H,15,17)/t9-,11+/m0/s1
InChIKeyHTJDRRPOBHEBOP-GXSJLCMTSA-N
XLogP0.99
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

trans-(1R,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 95302740
trans-(1R,2R)-2-(2-chlorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 94353124
(3R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94353144
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 49353685
(2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylpentanamide
CID 95315582
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide
CID 75472739
1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea
CID 71878522
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]acetamide
CID 49353473
(3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 49354965
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-5-methylsulfonylbenzamide
CID 49354766
tert-butyl N-[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-oxopropyl]carbamate
CID 49354339
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-N,N-dimethylacetamide
CID 43310961

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide (CID 94353102) is cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide is COc1c(C)cnc(CNC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1C.
What is the InChIKey of cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is HTJDRRPOBHEBOP-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-5-14-10(8(2)12(7)20-3)6-15-13(17)9-4-11(9)16(18)19/h5,9,11H,4,6H2,1-3H3,(H,15,17)/t9-,11+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide?
cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 94353102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).