5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine

C19H27N5O3 — CID 175148406

IUPAC5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine
SMILESCCC(N)C(N)(N)N.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIInChI=1S/C15H13NO3.C4H14N4/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;1-2-3(5)4(6,7)8/h1-7,11H,8-9H2,(H,18,19);3H,2,5-8H2,1H3
InChIKeyQHWMZZZKKBUKMX-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.54
Rot. Bonds5

About 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine

5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine (PubChem CID 175148406) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine.

Molecular Properties

Compound Name5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine
PubChem CID175148406
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine
SMILESCCC(N)C(N)(N)N.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIInChI=1S/C15H13NO3.C4H14N4/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;1-2-3(5)4(6,7)8/h1-7,11H,8-9H2,(H,18,19);3H,2,5-8H2,1H3
InChIKeyQHWMZZZKKBUKMX-UHFFFAOYSA-N
XLogP0.54
TPSA163.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(hydroxymethyl)propane-1,3-diol;(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 73416230
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]acetate
CID 25148271
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 139746953
2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate
CID 25148351
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate
CID 44581858
5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 139746967
5-(5-methylthiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 21331536
5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487072
4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid
CID 72700379

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine?
The IUPAC name of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine (CID 175148406) is 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine.
What is the SMILES notation for 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine?
The canonical SMILES for 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine is CCC(N)C(N)(N)N.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O.
What is the InChIKey of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine?
The InChIKey is QHWMZZZKKBUKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3.C4H14N4/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;1-2-3(5)4(6,7)8/h1-7,11H,8-9H2,(H,18,19);3H,2,5-8H2,1H3.
What are the key properties of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine?
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine has a molecular weight of 373.46 g/mol, XLogP of 0.54, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine is sourced from PubChem (CID 175148406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).