benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C16H21F3N2O4 — CID 129410534

IUPACbenzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c1-15(2,3)25-14(23)21-12(16(17,18)19)9-20-13(22)24-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyITXMJHOWAWVPAF-LBPRGKRZSA-N
MW362.35 g/mol
LogP3.37
Rot. Bonds5

About benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 129410534) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID129410534
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Namebenzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c1-15(2,3)25-14(23)21-12(16(17,18)19)9-20-13(22)24-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyITXMJHOWAWVPAF-LBPRGKRZSA-N
XLogP3.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731691
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl N-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731707
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 118181204
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate
CID 171548047
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
benzyl N-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl]carbamate
CID 69064969

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 129410534) is benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is ITXMJHOWAWVPAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-15(2,3)25-14(23)21-12(16(17,18)19)9-20-13(22)24-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 362.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 129410534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).