tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

C16H29F3N2O2 — CID 67190892

IUPACtert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CNCC(F)(F)F)CC1CCCCC1
InChIInChI=1S/C16H29F3N2O2/c1-15(2,3)21(14(22)23)13(10-20-11-16(17,18)19)9-12-7-5-4-6-8-12/h12-13,20H,4-11H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyHCYYYEZRIPMQBS-ZDUSSCGKSA-N
MW338.41 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (PubChem CID 67190892) has the molecular formula C16H29F3N2O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
PubChem CID67190892
Molecular FormulaC16H29F3N2O2
Molecular Weight338.41 g/mol
Exact Mass338.22
IUPAC Nametert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CNCC(F)(F)F)CC1CCCCC1
InChIInChI=1S/C16H29F3N2O2/c1-15(2,3)21(14(22)23)13(10-20-11-16(17,18)19)9-12-7-5-4-6-8-12/h12-13,20H,4-11H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyHCYYYEZRIPMQBS-ZDUSSCGKSA-N
XLogP4.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (CID 67190892) is tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CNCC(F)(F)F)CC1CCCCC1.
What is the InChIKey of tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The InChIKey is HCYYYEZRIPMQBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29F3N2O2/c1-15(2,3)21(14(22)23)13(10-20-11-16(17,18)19)9-12-7-5-4-6-8-12/h12-13,20H,4-11H2,1-3H3,(H,22,23)/t13-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid has a molecular weight of 338.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 67190892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).