2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid

C14H17N3O4 — CID 64604965

IUPAC2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid
SMILESNC(=O)NCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C14H17N3O4/c15-14(21)16-6-9-1-3-11(4-2-9)13(20)17-7-10(8-17)5-12(18)19/h1-4,10H,5-8H2,(H,18,19)(H3,15,16,21)
InChIKeyDZDDSLWTVZPFLW-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.40
Rot. Bonds5

About 2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid

2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid (PubChem CID 64604965) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid
PubChem CID64604965
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid
SMILESNC(=O)NCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C14H17N3O4/c15-14(21)16-6-9-1-3-11(4-2-9)13(20)17-7-10(8-17)5-12(18)19/h1-4,10H,5-8H2,(H,18,19)(H3,15,16,21)
InChIKeyDZDDSLWTVZPFLW-UHFFFAOYSA-N
XLogP0.40
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605014
2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605400
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
[4-(2-methyl-6-phenylmorpholine-4-carbonyl)phenyl]methylurea
CID 47914258
[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]methylurea
CID 25492389
N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 79404212
2-[1-(pyridin-4-ylmethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64619007
3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid
CID 125118220
[4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]phenyl]methylurea
CID 37333541
[4-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]methylurea
CID 96500816

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid (CID 64604965) is 2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid is NC(=O)NCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid?
The InChIKey is DZDDSLWTVZPFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-14(21)16-6-9-1-3-11(4-2-9)13(20)17-7-10(8-17)5-12(18)19/h1-4,10H,5-8H2,(H,18,19)(H3,15,16,21).
What are the key properties of 2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid?
2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64604965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).