tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid

C19H26F2N2O3S — CID 118432717

IUPACtert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C19H26F2N2O3S/c1-18(2,3)23(17(25)26)14-9-13(14)11-8-15(27-10-11)16(24)22-12-4-6-19(20,21)7-5-12/h8,10,12-14H,4-7,9H2,1-3H3,(H,22,24)(H,25,26)/t13-,14+/m0/s1
InChIKeyPAESYNLIDJKYLB-UONOGXRCSA-N
MW400.49 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid

tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid (PubChem CID 118432717) has the molecular formula C19H26F2N2O3S and a molecular weight of 400.49 g/mol. Its IUPAC name is tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid
PubChem CID118432717
Molecular FormulaC19H26F2N2O3S
Molecular Weight400.49 g/mol
Exact Mass400.16
IUPAC Nametert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C19H26F2N2O3S/c1-18(2,3)23(17(25)26)14-9-13(14)11-8-15(27-10-11)16(24)22-12-4-6-19(20,21)7-5-12/h8,10,12-14H,4-7,9H2,1-3H3,(H,22,24)(H,25,26)/t13-,14+/m0/s1
InChIKeyPAESYNLIDJKYLB-UONOGXRCSA-N
XLogP4.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid (CID 118432717) is tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1C[C@H]1c1csc(C(=O)NC2CCC(F)(F)CC2)c1.
What is the InChIKey of tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid?
The InChIKey is PAESYNLIDJKYLB-UONOGXRCSA-N. The full InChI is InChI=1S/C19H26F2N2O3S/c1-18(2,3)23(17(25)26)14-9-13(14)11-8-15(27-10-11)16(24)22-12-4-6-19(20,21)7-5-12/h8,10,12-14H,4-7,9H2,1-3H3,(H,22,24)(H,25,26)/t13-,14+/m0/s1.
What are the key properties of tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid?
tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid has a molecular weight of 400.49 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S)-2-[5-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid is sourced from PubChem (CID 118432717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).