N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide

C8H12N2O2 — CID 43594076

IUPACN-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide
SMILESC#CC(=O)NC1CNC[C@@H]1OC
InChIInChI=1S/C8H12N2O2/c1-3-8(11)10-6-4-9-5-7(6)12-2/h1,6-7,9H,4-5H2,2H3,(H,10,11)/t6?,7-/m0/s1
InChIKeyYNNKAXBACCZMOF-MLWJPKLSSA-N
MW168.20 g/mol
LogP-1.28
Rot. Bonds2

About N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide

N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide (PubChem CID 43594076) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide
PubChem CID43594076
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC NameN-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide
SMILESC#CC(=O)NC1CNC[C@@H]1OC
InChIInChI=1S/C8H12N2O2/c1-3-8(11)10-6-4-9-5-7(6)12-2/h1,6-7,9H,4-5H2,2H3,(H,10,11)/t6?,7-/m0/s1
InChIKeyYNNKAXBACCZMOF-MLWJPKLSSA-N
XLogP-1.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea
CID 79154525
1-ethyl-3-[(3R,4R)-4-methoxypyrrolidin-3-yl]urea
CID 52908262
2,2,2-trifluoro-N-[(3R,4S)-4-methoxypyrrolidin-3-yl]acetamide
CID 130773345
2,2,2-trifluoro-N-[(3S,4R)-4-methoxypyrrolidin-3-yl]acetamide
CID 130816451
1-(4-methoxypyrrolidin-3-yl)-3-propan-2-ylurea
CID 74884463
2-acetamido-N-(4-methoxypyrrolidin-3-yl)acetamide
CID 74883365
2-fluoro-N-(4-methoxypyrrolidin-3-yl)-2-methylpropanamide;hydrochloride
CID 136575931
2-acetamido-N-[(4S)-4-methoxypyrrolidin-3-yl]acetamide
CID 43594047
N-[(4S)-4-methoxypyrrolidin-3-yl]oxolane-3-carboxamide
CID 61272635
2,6-dichloro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzamide
CID 43594211
N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide
CID 62680070
N-[(4S)-4-methoxypyrrolidin-3-yl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106893256

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide?
The IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide (CID 43594076) is N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide.
What is the SMILES notation for N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide?
The canonical SMILES for N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide is C#CC(=O)NC1CNC[C@@H]1OC.
What is the InChIKey of N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide?
The InChIKey is YNNKAXBACCZMOF-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-8(11)10-6-4-9-5-7(6)12-2/h1,6-7,9H,4-5H2,2H3,(H,10,11)/t6?,7-/m0/s1.
What are the key properties of N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide?
N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide has a molecular weight of 168.20 g/mol, XLogP of -1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methoxypyrrolidin-3-yl]prop-2-ynamide is sourced from PubChem (CID 43594076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).