tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate

C10H19ClN2O3 — CID 15830736

IUPACtert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)CCl
InChIInChI=1S/C10H19ClN2O3/c1-10(2,3)16-9(15)13-6-4-5-12-8(14)7-11/h4-7H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyHXLSUUJYZLNLCS-UHFFFAOYSA-N
MW250.73 g/mol
LogP1.26
Rot. Bonds5

About tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate

tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate (PubChem CID 15830736) has the molecular formula C10H19ClN2O3 and a molecular weight of 250.73 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
PubChem CID15830736
Molecular FormulaC10H19ClN2O3
Molecular Weight250.73 g/mol
Exact Mass250.11
IUPAC Nametert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)CCl
InChIInChI=1S/C10H19ClN2O3/c1-10(2,3)16-9(15)13-6-4-5-12-8(14)7-11/h4-7H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyHXLSUUJYZLNLCS-UHFFFAOYSA-N
XLogP1.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate
CID 141218784
trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium iodide
CID 162384488
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate
CID 163381103
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate
CID 18629483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate (CID 15830736) is tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)CCl.
What is the InChIKey of tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate?
The InChIKey is HXLSUUJYZLNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O3/c1-10(2,3)16-9(15)13-6-4-5-12-8(14)7-11/h4-7H2,1-3H3,(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate?
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate has a molecular weight of 250.73 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate is sourced from PubChem (CID 15830736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).