tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid

C22H36N2O3 — CID 67314202

IUPACtert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid
SMILESCC(C)N1CCC(Cc2ccc([C@H](C)N(C(=O)O)C(C)(C)C)cc2)CC1O
InChIInChI=1S/C22H36N2O3/c1-15(2)23-12-11-18(14-20(23)25)13-17-7-9-19(10-8-17)16(3)24(21(26)27)22(4,5)6/h7-10,15-16,18,20,25H,11-14H2,1-6H3,(H,26,27)/t16-,18?,20?/m0/s1
InChIKeySIMWRHQYDDXELN-VQSBYGRUSA-N
MW376.54 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid (PubChem CID 67314202) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid
PubChem CID67314202
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Nametert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid
SMILESCC(C)N1CCC(Cc2ccc([C@H](C)N(C(=O)O)C(C)(C)C)cc2)CC1O
InChIInChI=1S/C22H36N2O3/c1-15(2)23-12-11-18(14-20(23)25)13-17-7-9-19(10-8-17)16(3)24(21(26)27)22(4,5)6/h7-10,15-16,18,20,25H,11-14H2,1-6H3,(H,26,27)/t16-,18?,20?/m0/s1
InChIKeySIMWRHQYDDXELN-VQSBYGRUSA-N
XLogP4.51
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid (CID 67314202) is tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid is CC(C)N1CCC(Cc2ccc([C@H](C)N(C(=O)O)C(C)(C)C)cc2)CC1O.
What is the InChIKey of tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid?
The InChIKey is SIMWRHQYDDXELN-VQSBYGRUSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-15(2)23-12-11-18(14-20(23)25)13-17-7-9-19(10-8-17)16(3)24(21(26)27)22(4,5)6/h7-10,15-16,18,20,25H,11-14H2,1-6H3,(H,26,27)/t16-,18?,20?/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid?
tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid has a molecular weight of 376.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 67314202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).