tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate

C15H27BrN2O3 — CID 129379814

IUPACtert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)N(C(=O)CBr)C1CCCC1
InChIInChI=1S/C15H27BrN2O3/c1-11(10-17-14(20)21-15(2,3)4)18(13(19)9-16)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,17,20)/t11-/m0/s1
InChIKeyMRAFVHIXPJTOKL-NSHDSACASA-N
MW363.30 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate

tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate (PubChem CID 129379814) has the molecular formula C15H27BrN2O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate
PubChem CID129379814
Molecular FormulaC15H27BrN2O3
Molecular Weight363.30 g/mol
Exact Mass362.12
IUPAC Nametert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)N(C(=O)CBr)C1CCCC1
InChIInChI=1S/C15H27BrN2O3/c1-11(10-17-14(20)21-15(2,3)4)18(13(19)9-16)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,17,20)/t11-/m0/s1
InChIKeyMRAFVHIXPJTOKL-NSHDSACASA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate
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tert-butyl N-[2-(cyclopentylmethylamino)propyl]carbamate
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tert-butyl N-[3-amino-2-[cyclobutyl(methyl)amino]propyl]carbamate
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tert-butyl N-[(2R)-3-bromo-2-methylpropyl]carbamate
CID 86601426
tert-butyl N-[2-[(2,6-dimethylcyclohexyl)amino]propyl]carbamate
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tert-butyl N-[2-cyclohexyl-2-(pentan-3-ylamino)ethyl]carbamate
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tert-butyl N-[(2S)-2-amino-2-cyclopropylethyl]carbamate
CID 67446222
tert-butyl N-[2-[acetyl(cycloheptyl)amino]ethyl]carbamate
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tert-butyl N-[2-[[(1S)-1-cyclohexylethyl]amino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate (CID 129379814) is tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate is C[C@@H](CNC(=O)OC(C)(C)C)N(C(=O)CBr)C1CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate?
The InChIKey is MRAFVHIXPJTOKL-NSHDSACASA-N. The full InChI is InChI=1S/C15H27BrN2O3/c1-11(10-17-14(20)21-15(2,3)4)18(13(19)9-16)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,17,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate?
tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate has a molecular weight of 363.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate is sourced from PubChem (CID 129379814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).