methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate

C9H14N2O3 — CID 123603019

IUPACmethyl N-[2-(pent-4-ynoylamino)ethyl]carbamate
SMILESC#CCCC(=O)NCCNC(=O)OC
InChIInChI=1S/C9H14N2O3/c1-3-4-5-8(12)10-6-7-11-9(13)14-2/h1H,4-7H2,2H3,(H,10,12)(H,11,13)
InChIKeyMLWXVZZVLSJWSW-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.13
Rot. Bonds5

About methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate

methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate (PubChem CID 123603019) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(pent-4-ynoylamino)ethyl]carbamate
PubChem CID123603019
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl N-[2-(pent-4-ynoylamino)ethyl]carbamate
SMILESC#CCCC(=O)NCCNC(=O)OC
InChIInChI=1S/C9H14N2O3/c1-3-4-5-8(12)10-6-7-11-9(13)14-2/h1H,4-7H2,2H3,(H,10,12)(H,11,13)
InChIKeyMLWXVZZVLSJWSW-UHFFFAOYSA-N
XLogP-0.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-(hex-5-ynoylamino)ethyl]carbamate
CID 177307404
methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate
CID 177307402
methyl N-hex-5-ynylcarbamate
CID 103758218
methyl N-[2-(prop-2-ynylamino)ethyl]carbamate
CID 89315240
N-(2-aminoethyl)pent-4-ynamide
CID 103840698
N-(4-hydroxybutyl)pent-4-ynamide
CID 87258816
methyl N-[2-(propanoylamino)ethyl]carbamate
CID 108574125
N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]pent-4-ynamide
CID 176933394
methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium
CID 176817039
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654
N-but-3-ynylhex-5-ynamide
CID 10630847
N-(5-hydroxy-4-methylpentyl)pent-4-ynamide
CID 106155721

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate?
The IUPAC name of methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate (CID 123603019) is methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate is C#CCCC(=O)NCCNC(=O)OC.
What is the InChIKey of methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate?
The InChIKey is MLWXVZZVLSJWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-4-5-8(12)10-6-7-11-9(13)14-2/h1H,4-7H2,2H3,(H,10,12)(H,11,13).
What are the key properties of methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate?
methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate has a molecular weight of 198.22 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate is sourced from PubChem (CID 123603019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).