3-pyrrolidin-1-ylpropylcarbamic acid

C8H16N2O2 — CID 67998404

IUPAC3-pyrrolidin-1-ylpropylcarbamic acid
SMILESO=C(O)NCCCN1CCCC1
InChIInChI=1S/C8H16N2O2/c11-8(12)9-4-3-7-10-5-1-2-6-10/h9H,1-7H2,(H,11,12)
InChIKeyVHGAPAFNXGEQNG-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.74
Rot. Bonds4

About 3-pyrrolidin-1-ylpropylcarbamic acid

3-pyrrolidin-1-ylpropylcarbamic acid (PubChem CID 67998404) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropylcarbamic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropylcarbamic acid
PubChem CID67998404
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name3-pyrrolidin-1-ylpropylcarbamic acid
SMILESO=C(O)NCCCN1CCCC1
InChIInChI=1S/C8H16N2O2/c11-8(12)9-4-3-7-10-5-1-2-6-10/h9H,1-7H2,(H,11,12)
InChIKeyVHGAPAFNXGEQNG-UHFFFAOYSA-N
XLogP0.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-piperazin-1-ylpentylcarbamic acid
CID 166666960
2-oxo-N-(3-piperidin-1-ylpropyl)propanamide
CID 121311935
2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
CID 63646345
2,3-dimethyl-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
CID 76991543
5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 43579827
phenyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 60668667
2-bromo-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 114327405
N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 60668593
2-(methylamino)-N-(3-piperidin-1-ylpropyl)acetamide
CID 43362949
2,3-dimethyl-4-oxo-4-(3-piperidin-1-ylpropylamino)but-2-enoic acid
CID 76991514
N-[5-(azepan-1-yl)pentyl]acetamide
CID 110441166
2-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43579840

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropylcarbamic acid?
The IUPAC name of 3-pyrrolidin-1-ylpropylcarbamic acid (CID 67998404) is 3-pyrrolidin-1-ylpropylcarbamic acid.
What is the SMILES notation for 3-pyrrolidin-1-ylpropylcarbamic acid?
The canonical SMILES for 3-pyrrolidin-1-ylpropylcarbamic acid is O=C(O)NCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropylcarbamic acid?
The InChIKey is VHGAPAFNXGEQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c11-8(12)9-4-3-7-10-5-1-2-6-10/h9H,1-7H2,(H,11,12).
What are the key properties of 3-pyrrolidin-1-ylpropylcarbamic acid?
3-pyrrolidin-1-ylpropylcarbamic acid has a molecular weight of 172.23 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropylcarbamic acid is sourced from PubChem (CID 67998404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).