tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate

C12H20N2O3 — CID 178120004

IUPACtert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate
SMILESCC#CC(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O3/c1-5-7-10(15)13-8-6-9-14-11(16)17-12(2,3)4/h6,8-9H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyWGRQSBGVMNTCFV-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.04
Rot. Bonds4

About tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate

tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate (PubChem CID 178120004) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate
PubChem CID178120004
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate
SMILESCC#CC(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O3/c1-5-7-10(15)13-8-6-9-14-11(16)17-12(2,3)4/h6,8-9H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyWGRQSBGVMNTCFV-UHFFFAOYSA-N
XLogP1.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.04
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

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tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate
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tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
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tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
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tert-butyl N-[5-(methylamino)pentyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate (CID 178120004) is tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate is CC#CC(=O)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate?
The InChIKey is WGRQSBGVMNTCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-7-10(15)13-8-6-9-14-11(16)17-12(2,3)4/h6,8-9H2,1-4H3,(H,13,15)(H,14,16).
What are the key properties of tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate?
tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate has a molecular weight of 240.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate is sourced from PubChem (CID 178120004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).