[6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid

C16H20ClN3O3 — CID 170319732

IUPAC[6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid
SMILESO=C(O)NC1CC2(C1)CC(NC(=O)NCc1ccc(Cl)cc1)C2
InChIInChI=1S/C16H20ClN3O3/c17-11-3-1-10(2-4-11)9-18-14(21)19-12-5-16(6-12)7-13(8-16)20-15(22)23/h1-4,12-13,20H,5-9H2,(H,22,23)(H2,18,19,21)
InChIKeyWQLHMTKVUFLDFM-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.72
Rot. Bonds4

About [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid

[6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid (PubChem CID 170319732) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid
PubChem CID170319732
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name[6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid
SMILESO=C(O)NC1CC2(C1)CC(NC(=O)NCc1ccc(Cl)cc1)C2
InChIInChI=1S/C16H20ClN3O3/c17-11-3-1-10(2-4-11)9-18-14(21)19-12-5-16(6-12)7-13(8-16)20-15(22)23/h1-4,12-13,20H,5-9H2,(H,22,23)(H2,18,19,21)
InChIKeyWQLHMTKVUFLDFM-UHFFFAOYSA-N
XLogP2.72
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea
CID 170378931
1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea
CID 166834833
tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166834913
1-[(4-chlorophenyl)methyl]-3-[6-(2-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 166834836
1-[(4-chlorophenyl)methyl]-3-[(1S,3R)-3-hydroxycyclohexyl]urea
CID 95983968
1-[(4-chlorophenyl)methyl]-3-piperidin-3-ylurea
CID 117235602
1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 166834835
1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 168861974
1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea
CID 169317883
1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea
CID 166834993
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
1-[(4-chlorophenyl)methyl]-3-(2-methylcyclohexyl)urea
CID 47133576

Frequently Asked Questions

What is the IUPAC name of [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid?
The IUPAC name of [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid (CID 170319732) is [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid.
What is the SMILES notation for [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid?
The canonical SMILES for [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid is O=C(O)NC1CC2(C1)CC(NC(=O)NCc1ccc(Cl)cc1)C2.
What is the InChIKey of [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid?
The InChIKey is WQLHMTKVUFLDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c17-11-3-1-10(2-4-11)9-18-14(21)19-12-5-16(6-12)7-13(8-16)20-15(22)23/h1-4,12-13,20H,5-9H2,(H,22,23)(H2,18,19,21).
What are the key properties of [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid?
[6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid has a molecular weight of 337.81 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid is sourced from PubChem (CID 170319732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).