4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid

C18H25N3O4 — CID 122023891

IUPAC4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)N[C@H]1CCCO[C@@H]1c1ccncc1
InChIInChI=1S/C18H25N3O4/c22-17(23)13-3-5-14(6-4-13)20-18(24)21-15-2-1-11-25-16(15)12-7-9-19-10-8-12/h7-10,13-16H,1-6,11H2,(H,22,23)(H2,20,21,24)/t13?,14?,15-,16+/m0/s1
InChIKeyCHNJHODKRSCRLU-SSHXOBKSSA-N
MW347.42 g/mol
LogP2.24
Rot. Bonds4

About 4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122023891) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122023891
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)N[C@H]1CCCO[C@@H]1c1ccncc1
InChIInChI=1S/C18H25N3O4/c22-17(23)13-3-5-14(6-4-13)20-18(24)21-15-2-1-11-25-16(15)12-7-9-19-10-8-12/h7-10,13-16H,1-6,11H2,(H,22,23)(H2,20,21,24)/t13?,14?,15-,16+/m0/s1
InChIKeyCHNJHODKRSCRLU-SSHXOBKSSA-N
XLogP2.24
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-phenylcyclopentyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122001828
2-[[(2S)-oxolan-2-yl]methoxy]-N-[(2R,3S)-2-pyridin-4-yloxan-3-yl]acetamide
CID 129489600
(2R,3S)-2-pyridin-4-yl-N-[(3S)-thiolan-3-yl]oxan-3-amine
CID 129476221
(2R,3R)-2-pyridin-4-yloxan-3-amine
CID 124709129
4-[[(1S,2R)-2-(hydroxymethyl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024567
cis-(1R,3S)-3-[(2-phenylcyclopropyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319586
4-[[2-(4-fluorophenyl)oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122009820
(3S)-1-benzyl-N-[(2R,3S)-2-pyridin-4-yloxan-3-yl]piperidin-3-amine
CID 129488964
4-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 62689674
4-(2-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61204419
N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]oxane-4-carboxamide
CID 95964708
4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 166261092

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122023891) is 4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)N[C@H]1CCCO[C@@H]1c1ccncc1.
What is the InChIKey of 4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is CHNJHODKRSCRLU-SSHXOBKSSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-17(23)13-3-5-14(6-4-13)20-18(24)21-15-2-1-11-25-16(15)12-7-9-19-10-8-12/h7-10,13-16H,1-6,11H2,(H,22,23)(H2,20,21,24)/t13?,14?,15-,16+/m0/s1.
What are the key properties of 4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-2-pyridin-4-yloxan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).