CID 174084477

C7H12BN3O3 — CID 174084477

IUPAC—
SMILES[B]C1(O)CC(CC(N)C(N)=O)C(=O)N1
InChIInChI=1S/C7H12BN3O3/c8-7(14)2-3(6(13)11-7)1-4(9)5(10)12/h3-4,14H,1-2,9H2,(H2,10,12)(H,11,13)
InChIKeyRISNRQLIKZJQQQ-UHFFFAOYSA-N
MW197.00 g/mol
LogP-2.86
Rot. Bonds3

About CID 174084477

CID 174084477 (PubChem CID 174084477) has the molecular formula C7H12BN3O3 and a molecular weight of 197.00 g/mol.

Molecular Properties

Compound NameCID 174084477
PubChem CID174084477
Molecular FormulaC7H12BN3O3
Molecular Weight197.00 g/mol
Exact Mass197.10
IUPAC Name—
SMILES[B]C1(O)CC(CC(N)C(N)=O)C(=O)N1
InChIInChI=1S/C7H12BN3O3/c8-7(14)2-3(6(13)11-7)1-4(9)5(10)12/h3-4,14H,1-2,9H2,(H2,10,12)(H,11,13)
InChIKeyRISNRQLIKZJQQQ-UHFFFAOYSA-N
XLogP-2.86
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.00
LogP ≤ 5-2.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
(2S)-2-amino-3-[(4R)-1-methyl-3-oxopyrazolidin-4-yl]propanamide
CID 166466453
(2S)-2-amino-3-(1-methyl-3-oxopyrazolidin-4-yl)propanamide;hydrochloride
CID 166466558
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266
(2S)-2-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-N-methoxy-N-methylpropanamide
CID 162695443
(2S)-2-amino-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 166466460
methyl 2-amino-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate;hydrochloride
CID 156884095
(2S)-2-amino-3-[(3S)-2,5-dioxopyrrolidin-3-yl]propanoic acid
CID 10330059
CID 176706795
CID 176706795
2-amino-3-cyclobutylpropanamide
CID 65458295
2-amino-3-(3,3-difluorocyclopentyl)propanamide
CID 130487339
tert-butyl N-[1-[[1-[[1-amino-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 175458022

Frequently Asked Questions

What is the IUPAC name of CID 174084477?
The IUPAC name of CID 174084477 (CID 174084477) is not available.
What is the SMILES notation for CID 174084477?
The canonical SMILES for CID 174084477 is [B]C1(O)CC(CC(N)C(N)=O)C(=O)N1.
What is the InChIKey of CID 174084477?
The InChIKey is RISNRQLIKZJQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN3O3/c8-7(14)2-3(6(13)11-7)1-4(9)5(10)12/h3-4,14H,1-2,9H2,(H2,10,12)(H,11,13).
What are the key properties of CID 174084477?
CID 174084477 has a molecular weight of 197.00 g/mol, XLogP of -2.86, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174084477 is sourced from PubChem (CID 174084477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).