(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid

C14H19ClN4O4 — CID 150333085

IUPAC(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid
SMILESCC[C@](C)(C(=O)O)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H19ClN4O4/c1-3-14(2,12(20)21)18(9-6-4-5-7-9)11-10(19(22)23)8-16-13(15)17-11/h8-9H,3-7H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyGQCCAKPFIQKOGY-CQSZACIVSA-N
MW342.78 g/mol
LogP3.04
Rot. Bonds6

About (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid

(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid (PubChem CID 150333085) has the molecular formula C14H19ClN4O4 and a molecular weight of 342.78 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid
PubChem CID150333085
Molecular FormulaC14H19ClN4O4
Molecular Weight342.78 g/mol
Exact Mass342.11
IUPAC Name(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid
SMILESCC[C@](C)(C(=O)O)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H19ClN4O4/c1-3-14(2,12(20)21)18(9-6-4-5-7-9)11-10(19(22)23)8-16-13(15)17-11/h8-9H,3-7H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyGQCCAKPFIQKOGY-CQSZACIVSA-N
XLogP3.04
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.04
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 (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid (CID 150333085) is (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid is CC[C@](C)(C(=O)O)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid?
The InChIKey is GQCCAKPFIQKOGY-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19ClN4O4/c1-3-14(2,12(20)21)18(9-6-4-5-7-9)11-10(19(22)23)8-16-13(15)17-11/h8-9H,3-7H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid?
(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid has a molecular weight of 342.78 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]-2-methylbutanoic acid is sourced from PubChem (CID 150333085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).