[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid

C14H16ClN3O5 — CID 138732909

IUPAC[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid
SMILESNC(=O)c1cc([C@@H](COC(=O)NC2CC2)NC(=O)O)ccc1Cl
InChIInChI=1S/C14H16ClN3O5/c15-10-4-1-7(5-9(10)12(16)19)11(18-13(20)21)6-23-14(22)17-8-2-3-8/h1,4-5,8,11,18H,2-3,6H2,(H2,16,19)(H,17,22)(H,20,21)/t11-/m1/s1
InChIKeyQLHWXKBYELCLFF-LLVKDONJSA-N
MW341.75 g/mol
LogP1.64
Rot. Bonds6

About [(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid

[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid (PubChem CID 138732909) has the molecular formula C14H16ClN3O5 and a molecular weight of 341.75 g/mol. Its IUPAC name is [(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid
PubChem CID138732909
Molecular FormulaC14H16ClN3O5
Molecular Weight341.75 g/mol
Exact Mass341.08
IUPAC Name[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid
SMILESNC(=O)c1cc([C@@H](COC(=O)NC2CC2)NC(=O)O)ccc1Cl
InChIInChI=1S/C14H16ClN3O5/c15-10-4-1-7(5-9(10)12(16)19)11(18-13(20)21)6-23-14(22)17-8-2-3-8/h1,4-5,8,11,18H,2-3,6H2,(H2,16,19)(H,17,22)(H,20,21)/t11-/m1/s1
InChIKeyQLHWXKBYELCLFF-LLVKDONJSA-N
XLogP1.64
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid?
The IUPAC name of [(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid (CID 138732909) is [(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid is NC(=O)c1cc([C@@H](COC(=O)NC2CC2)NC(=O)O)ccc1Cl.
What is the InChIKey of [(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid?
The InChIKey is QLHWXKBYELCLFF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16ClN3O5/c15-10-4-1-7(5-9(10)12(16)19)11(18-13(20)21)6-23-14(22)17-8-2-3-8/h1,4-5,8,11,18H,2-3,6H2,(H2,16,19)(H,17,22)(H,20,21)/t11-/m1/s1.
What are the key properties of [(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid?
[(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid has a molecular weight of 341.75 g/mol, XLogP of 1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamic acid is sourced from PubChem (CID 138732909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).