cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid

C16H22N2O4 — CID 139013856

IUPACcis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid
SMILESCC(NCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C16H22N2O4/c1-10(13-8-14(15(19)20)16(13,2)3)17-9-11-4-6-12(7-5-11)18(21)22/h4-7,10,13-14,17H,8-9H2,1-3H3,(H,19,20)/t10?,13-,14+/m0/s1
InChIKeyASHSSNFSRZCPKS-INPHSSGZSA-N
MW306.36 g/mol
LogP2.82
Rot. Bonds6

About cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid (PubChem CID 139013856) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid
PubChem CID139013856
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid
SMILESCC(NCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C16H22N2O4/c1-10(13-8-14(15(19)20)16(13,2)3)17-9-11-4-6-12(7-5-11)18(21)22/h4-7,10,13-14,17H,8-9H2,1-3H3,(H,19,20)/t10?,13-,14+/m0/s1
InChIKeyASHSSNFSRZCPKS-INPHSSGZSA-N
XLogP2.82
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid
CID 75365374
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 60875208
2-[(4-nitrophenyl)methylamino]-N-pentan-3-ylpropanamide
CID 60875982
(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine
CID 823283
N-ethyl-2-[(4-nitrophenyl)methylamino]propanamide
CID 43400092
1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid
CID 119349300
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 43399991
methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
CID 23067147

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid (CID 139013856) is cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid is CC(NCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid?
The InChIKey is ASHSSNFSRZCPKS-INPHSSGZSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(13-8-14(15(19)20)16(13,2)3)17-9-11-4-6-12(7-5-11)18(21)22/h4-7,10,13-14,17H,8-9H2,1-3H3,(H,19,20)/t10?,13-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[1-[(4-nitrophenyl)methylamino]ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 139013856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).