tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate

C10H17NO2 — CID 58241875

IUPACtert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
SMILESC#C[C@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO2/c1-6-8(7-2)11-9(12)13-10(3,4)5/h1,8H,7H2,2-5H3,(H,11,12)/t8-/m1/s1
InChIKeyRBTXZJOEDUPLAN-MRVPVSSYSA-N
MW183.25 g/mol
LogP1.92
Rot. Bonds2

About tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate

tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate (PubChem CID 58241875) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
PubChem CID58241875
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
SMILESC#C[C@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO2/c1-6-8(7-2)11-9(12)13-10(3,4)5/h1,8H,7H2,2-5H3,(H,11,12)/t8-/m1/s1
InChIKeyRBTXZJOEDUPLAN-MRVPVSSYSA-N
XLogP1.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
CID 45092127
tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate
CID 129203415
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 11790189
tert-butyl N-[(3S)-4-oxopent-1-yn-3-yl]carbamate
CID 126732212
3,3-dimethyl-N-pent-1-yn-3-ylbutanamide
CID 103578952
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
CID 162513184
CID 162513184
tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
CID 85365205
tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate
CID 157044310
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate (CID 58241875) is tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate is C#C[C@H](CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate?
The InChIKey is RBTXZJOEDUPLAN-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-8(7-2)11-9(12)13-10(3,4)5/h1,8H,7H2,2-5H3,(H,11,12)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate?
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate has a molecular weight of 183.25 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate is sourced from PubChem (CID 58241875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).