benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid

C20H21N5O4 — CID 67252815

IUPACbenzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)C[C@H]1CCCN1c1nc(=O)n(O)c2ncccc12
InChIInChI=1S/C20H21N5O4/c26-19-22-18(16-9-4-10-21-17(16)25(19)29)24-11-5-8-15(24)13-23(20(27)28)12-14-6-2-1-3-7-14/h1-4,6-7,9-10,15,29H,5,8,11-13H2,(H,27,28)/t15-/m1/s1
InChIKeyAFBKOVNQCSNOPM-OAHLLOKOSA-N
MW395.42 g/mol
LogP2.18
Rot. Bonds5

About benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid

benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 67252815) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid
PubChem CID67252815
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Namebenzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)C[C@H]1CCCN1c1nc(=O)n(O)c2ncccc12
InChIInChI=1S/C20H21N5O4/c26-19-22-18(16-9-4-10-21-17(16)25(19)29)24-11-5-8-15(24)13-23(20(27)28)12-14-6-2-1-3-7-14/h1-4,6-7,9-10,15,29H,5,8,11-13H2,(H,27,28)/t15-/m1/s1
InChIKeyAFBKOVNQCSNOPM-OAHLLOKOSA-N
XLogP2.18
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[benzyl(methyl)amino]-1-hydroxypyrido[2,3-d]pyrimidin-2-one
CID 53258701
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
benzyl(cyclohexylmethyl)carbamic acid
CID 57063774
[1-[3-(hydroxymethyl)-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 61411243
2-[1-(3-methoxycarbonyl-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 62000482
2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyridine
CID 133377119
1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid
CID 61407165
(2S)-2-[[benzyl(methyl)amino]methyl]pyrrolidine-1-carboxamide
CID 67649850
N-benzyl-N-ethyl-2-(2-ethylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109258347
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
N-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]pyridin-2-amine
CID 133281245
benzyl-[[(2R)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658800

Frequently Asked Questions

What is the IUPAC name of benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid?
The IUPAC name of benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid (CID 67252815) is benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid.
What is the SMILES notation for benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid?
The canonical SMILES for benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid is O=C(O)N(Cc1ccccc1)C[C@H]1CCCN1c1nc(=O)n(O)c2ncccc12.
What is the InChIKey of benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid?
The InChIKey is AFBKOVNQCSNOPM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-19-22-18(16-9-4-10-21-17(16)25(19)29)24-11-5-8-15(24)13-23(20(27)28)12-14-6-2-1-3-7-14/h1-4,6-7,9-10,15,29H,5,8,11-13H2,(H,27,28)/t15-/m1/s1.
What are the key properties of benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid?
benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 395.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[(2R)-1-(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 67252815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).