[(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate

C14H17Br2NO4 — CID 129396366

IUPAC[(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(CCCNC(=O)OCc1ccccc1)O[C@H](Br)CBr
InChIInChI=1S/C14H17Br2NO4/c15-9-12(16)21-13(18)7-4-8-17-14(19)20-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,19)/t12-/m0/s1
InChIKeyKAMAQVPHKJVWFR-LBPRGKRZSA-N
MW423.10 g/mol
LogP3.35
Rot. Bonds8

About [(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate

[(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 129396366) has the molecular formula C14H17Br2NO4 and a molecular weight of 423.10 g/mol. Its IUPAC name is [(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate
PubChem CID129396366
Molecular FormulaC14H17Br2NO4
Molecular Weight423.10 g/mol
Exact Mass420.95
IUPAC Name[(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(CCCNC(=O)OCc1ccccc1)O[C@H](Br)CBr
InChIInChI=1S/C14H17Br2NO4/c15-9-12(16)21-13(18)7-4-8-17-14(19)20-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,19)/t12-/m0/s1
InChIKeyKAMAQVPHKJVWFR-LBPRGKRZSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.10
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate
CID 139720777
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146

Frequently Asked Questions

What is the IUPAC name of [(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate (CID 129396366) is [(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate is O=C(CCCNC(=O)OCc1ccccc1)O[C@H](Br)CBr.
What is the InChIKey of [(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KAMAQVPHKJVWFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17Br2NO4/c15-9-12(16)21-13(18)7-4-8-17-14(19)20-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,19)/t12-/m0/s1.
What are the key properties of [(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate?
[(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 423.10 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 129396366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).