tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate

C15H21FN2O4 — CID 54572634

IUPACtert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COC(N)=O)Cc1ccccc1F
InChIInChI=1S/C15H21FN2O4/c1-15(2,3)22-14(20)18-11(9-21-13(17)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H2,17,19)(H,18,20)/t11-/m0/s1
InChIKeyZYJXQQDUFLMBCM-NSHDSACASA-N
MW312.34 g/mol
LogP2.36
Rot. Bonds5

About tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate (PubChem CID 54572634) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate
PubChem CID54572634
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Nametert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COC(N)=O)Cc1ccccc1F
InChIInChI=1S/C15H21FN2O4/c1-15(2,3)22-14(20)18-11(9-21-13(17)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H2,17,19)(H,18,20)/t11-/m0/s1
InChIKeyZYJXQQDUFLMBCM-NSHDSACASA-N
XLogP2.36
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate (CID 54572634) is tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](COC(N)=O)Cc1ccccc1F.
What is the InChIKey of tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate?
The InChIKey is ZYJXQQDUFLMBCM-NSHDSACASA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-15(2,3)22-14(20)18-11(9-21-13(17)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H2,17,19)(H,18,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate has a molecular weight of 312.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-carbamoyloxy-3-(2-fluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 54572634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).