4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid

C12H20N2O4 — CID 166261092

IUPAC4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)N[C@H]1CCOC1
InChIInChI=1S/C12H20N2O4/c15-11(16)8-1-3-9(4-2-8)13-12(17)14-10-5-6-18-7-10/h8-10H,1-7H2,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m0/s1
InChIKeyLORVUMGWVSMVPQ-RTBKNWGFSA-N
MW256.30 g/mol
LogP0.72
Rot. Bonds3

About 4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 166261092) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID166261092
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)N[C@H]1CCOC1
InChIInChI=1S/C12H20N2O4/c15-11(16)8-1-3-9(4-2-8)13-12(17)14-10-5-6-18-7-10/h8-10H,1-7H2,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m0/s1
InChIKeyLORVUMGWVSMVPQ-RTBKNWGFSA-N
XLogP0.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-3-(oxolan-3-yl)urea
CID 115758222
4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid
CID 63936456
1-cyclobutyl-3-(oxan-4-yl)urea
CID 115617670
1-tert-butyl-3-(oxolan-3-yl)urea
CID 115755738
1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea
CID 115755745
4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 103064077
4-iodo-N-(oxolan-3-yl)cyclohexane-1-carboxamide
CID 121366970
1-(2-cyclopropyloxolan-3-yl)-3-(oxolan-3-yl)urea
CID 103864108
N-(oxolan-3-yl)cyclohexanecarboxamide
CID 110868779
1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea
CID 104600923
4-[[methyl(oxan-4-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61203490
1-(oxan-4-ylcarbamoyl)piperidine-4-carboxylic acid
CID 43610485

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 166261092) is 4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)N[C@H]1CCOC1.
What is the InChIKey of 4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is LORVUMGWVSMVPQ-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H20N2O4/c15-11(16)8-1-3-9(4-2-8)13-12(17)14-10-5-6-18-7-10/h8-10H,1-7H2,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m0/s1.
What are the key properties of 4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166261092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).