tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate

C16H23BrN2O4 — CID 70822399

IUPACtert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O4/c1-16(2,3)23-15(21)19-13(10-22-4)14(20)18-9-11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyJVFQQHRKDAOSCW-CYBMUJFWSA-N
MW387.27 g/mol
LogP2.61
Rot. Bonds6

About tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate (PubChem CID 70822399) has the molecular formula C16H23BrN2O4 and a molecular weight of 387.27 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
PubChem CID70822399
Molecular FormulaC16H23BrN2O4
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Nametert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O4/c1-16(2,3)23-15(21)19-13(10-22-4)14(20)18-9-11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyJVFQQHRKDAOSCW-CYBMUJFWSA-N
XLogP2.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate (CID 70822399) is tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate is COC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The InChIKey is JVFQQHRKDAOSCW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23BrN2O4/c1-16(2,3)23-15(21)19-13(10-22-4)14(20)18-9-11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)(H,19,21)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate has a molecular weight of 387.27 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(4-bromophenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70822399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).