[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid

C21H25Cl2FN2O4 — CID 170330203

IUPAC[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid
SMILESCC1([C@H](NC(=O)[C@@H]2C[C@@H](O)[C@@H](NC(=O)O)C2)c2c(F)ccc(Cl)c2Cl)CC2CC2C1
InChIInChI=1S/C21H25Cl2FN2O4/c1-21(7-10-4-11(10)8-21)18(16-13(24)3-2-12(22)17(16)23)26-19(28)9-5-14(15(27)6-9)25-20(29)30/h2-3,9-11,14-15,18,25,27H,4-8H2,1H3,(H,26,28)(H,29,30)/t9-,10?,11?,14-,15+,18+,21?/m0/s1
InChIKeySEBSGLNABTZQRR-PFXIVIBWSA-N
MW459.35 g/mol
LogP4.13
Rot. Bonds5

About [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid

[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid (PubChem CID 170330203) has the molecular formula C21H25Cl2FN2O4 and a molecular weight of 459.35 g/mol. Its IUPAC name is [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid
PubChem CID170330203
Molecular FormulaC21H25Cl2FN2O4
Molecular Weight459.35 g/mol
Exact Mass458.12
IUPAC Name[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid
SMILESCC1([C@H](NC(=O)[C@@H]2C[C@@H](O)[C@@H](NC(=O)O)C2)c2c(F)ccc(Cl)c2Cl)CC2CC2C1
InChIInChI=1S/C21H25Cl2FN2O4/c1-21(7-10-4-11(10)8-21)18(16-13(24)3-2-12(22)17(16)23)26-19(28)9-5-14(15(27)6-9)25-20(29)30/h2-3,9-11,14-15,18,25,27H,4-8H2,1H3,(H,26,28)(H,29,30)/t9-,10?,11?,14-,15+,18+,21?/m0/s1
InChIKeySEBSGLNABTZQRR-PFXIVIBWSA-N
XLogP4.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid?
The IUPAC name of [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid (CID 170330203) is [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid.
What is the SMILES notation for [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid?
The canonical SMILES for [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid is CC1([C@H](NC(=O)[C@@H]2C[C@@H](O)[C@@H](NC(=O)O)C2)c2c(F)ccc(Cl)c2Cl)CC2CC2C1.
What is the InChIKey of [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid?
The InChIKey is SEBSGLNABTZQRR-PFXIVIBWSA-N. The full InChI is InChI=1S/C21H25Cl2FN2O4/c1-21(7-10-4-11(10)8-21)18(16-13(24)3-2-12(22)17(16)23)26-19(28)9-5-14(15(27)6-9)25-20(29)30/h2-3,9-11,14-15,18,25,27H,4-8H2,1H3,(H,26,28)(H,29,30)/t9-,10?,11?,14-,15+,18+,21?/m0/s1.
What are the key properties of [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid?
[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid has a molecular weight of 459.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamic acid is sourced from PubChem (CID 170330203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).