tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate

C16H23FN2O2 — CID 115053280

IUPACtert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(C(N)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O2/c1-15(2,3)21-14(20)19-10-16(8-9-16)13(18)11-4-6-12(17)7-5-11/h4-7,13H,8-10,18H2,1-3H3,(H,19,20)
InChIKeyJIOAJXOJMQQOBY-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate (PubChem CID 115053280) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate
PubChem CID115053280
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(C(N)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O2/c1-15(2,3)21-14(20)19-10-16(8-9-16)13(18)11-4-6-12(17)7-5-11/h4-7,13H,8-10,18H2,1-3H3,(H,19,20)
InChIKeyJIOAJXOJMQQOBY-UHFFFAOYSA-N
XLogP3.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115059191
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]butyl]carbamate
CID 107250837
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]propyl]carbamate
CID 107248141
tert-butyl N-[[2-(2-fluorophenyl)azetidin-2-yl]methyl]carbamate
CID 115059181
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propyl]carbamate
CID 107248301
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
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tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414
prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 46703414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate (CID 115053280) is tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(C(N)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate?
The InChIKey is JIOAJXOJMQQOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-15(2,3)21-14(20)19-10-16(8-9-16)13(18)11-4-6-12(17)7-5-11/h4-7,13H,8-10,18H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate?
tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate has a molecular weight of 294.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[amino-(4-fluorophenyl)methyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 115053280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).