[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea

C14H19N3O3 — CID 79029145

IUPAC[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea
SMILESNC(=O)NCc1ccc(C(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C14H19N3O3/c15-14(20)16-8-10-3-5-11(6-4-10)13(19)17-7-1-2-12(17)9-18/h3-6,12,18H,1-2,7-9H2,(H3,15,16,20)/t12-/m0/s1
InChIKeyIUIQYXMEIYVGHU-LBPRGKRZSA-N
MW277.32 g/mol
LogP0.45
Rot. Bonds4

About [4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea

[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea (PubChem CID 79029145) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is [4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea.

Molecular Properties

Compound Name[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea
PubChem CID79029145
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea
SMILESNC(=O)NCc1ccc(C(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C14H19N3O3/c15-14(20)16-8-10-3-5-11(6-4-10)13(19)17-7-1-2-12(17)9-18/h3-6,12,18H,1-2,7-9H2,(H3,15,16,20)/t12-/m0/s1
InChIKeyIUIQYXMEIYVGHU-LBPRGKRZSA-N
XLogP0.45
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid
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[4-(piperidine-1-carbonyl)phenyl]methylurea
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[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
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[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
CID 97012051
[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 42938821
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 79028319
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
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CID 40620751

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea?
The IUPAC name of [4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea (CID 79029145) is [4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea.
What is the SMILES notation for [4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea?
The canonical SMILES for [4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea is NC(=O)NCc1ccc(C(=O)N2CCC[C@H]2CO)cc1.
What is the InChIKey of [4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea?
The InChIKey is IUIQYXMEIYVGHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-14(20)16-8-10-3-5-11(6-4-10)13(19)17-7-1-2-12(17)9-18/h3-6,12,18H,1-2,7-9H2,(H3,15,16,20)/t12-/m0/s1.
What are the key properties of [4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea?
[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea has a molecular weight of 277.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea is sourced from PubChem (CID 79029145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).