ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate

C8H15N2O2- — CID 59704388

IUPACethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate
SMILES[CH2-]N1CC[C@H](NC(=O)OCC)C1
InChIInChI=1S/C8H15N2O2/c1-3-12-8(11)9-7-4-5-10(2)6-7/h7H,2-6H2,1H3,(H,9,11)/q-1/t7-/m0/s1
InChIKeyBYRJYDOSIGWWJR-ZETCQYMHSA-N
MW171.22 g/mol
LogP0.60
Rot. Bonds2

About ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate

ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate (PubChem CID 59704388) has the molecular formula C8H15N2O2- and a molecular weight of 171.22 g/mol. Its IUPAC name is ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate
PubChem CID59704388
Molecular FormulaC8H15N2O2-
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Nameethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate
SMILES[CH2-]N1CC[C@H](NC(=O)OCC)C1
InChIInChI=1S/C8H15N2O2/c1-3-12-8(11)9-7-4-5-10(2)6-7/h7H,2-6H2,1H3,(H,9,11)/q-1/t7-/m0/s1
InChIKeyBYRJYDOSIGWWJR-ZETCQYMHSA-N
XLogP0.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(1-methylpyrrolidin-3-yl)carbamate
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tert-butyl N-(1-methanidylpyrrolidin-3-yl)carbamate
CID 59130918
ethyl N-(4-hydroxy-4-methylcyclohexyl)carbamate
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ethyl N-(1-butanoylpiperidin-4-yl)carbamate
CID 110819279
ethyl N-[4-(methylamino)cyclohexyl]carbamate
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ethyl N-pyrrolidin-3-ylcarbamate
CID 11321104
ethyl N-[1-(2-amino-4-methylpentanoyl)piperidin-3-yl]carbamate
CID 60962778
ethyl N-[(3R)-pyrrolidin-3-yl]carbamate;hydrochloride
CID 118918439
ethyl N-[1-(3-aminopropanoyl)piperidin-3-yl]carbamate
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ethyl N-[1-(5-aminohexanoyl)piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate (CID 59704388) is ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate is [CH2-]N1CC[C@H](NC(=O)OCC)C1.
What is the InChIKey of ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate?
The InChIKey is BYRJYDOSIGWWJR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15N2O2/c1-3-12-8(11)9-7-4-5-10(2)6-7/h7H,2-6H2,1H3,(H,9,11)/q-1/t7-/m0/s1.
What are the key properties of ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate?
ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate has a molecular weight of 171.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S)-1-methanidylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59704388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).