tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate

C23H36N2O3 — CID 71064373

IUPACtert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
SMILESCOc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)OC(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C23H36N2O3/c1-23(2,3)28-22(26)24-20-8-5-17(15-20)16-25-13-11-19(12-14-25)18-6-9-21(27-4)10-7-18/h6-7,9-10,17,19-20H,5,8,11-16H2,1-4H3,(H,24,26)/t17-,20+/m1/s1
InChIKeyMQDHYRISBWFBRV-XLIONFOSSA-N
MW388.55 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate

tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate (PubChem CID 71064373) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
PubChem CID71064373
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Nametert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
SMILESCOc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)OC(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C23H36N2O3/c1-23(2,3)28-22(26)24-20-8-5-17(15-20)16-25-13-11-19(12-14-25)18-6-9-21(27-4)10-7-18/h6-7,9-10,17,19-20H,5,8,11-16H2,1-4H3,(H,24,26)/t17-,20+/m1/s1
InChIKeyMQDHYRISBWFBRV-XLIONFOSSA-N
XLogP4.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate (CID 71064373) is tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate is COc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)OC(C)(C)C)C3)CC2)cc1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
The InChIKey is MQDHYRISBWFBRV-XLIONFOSSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-23(2,3)28-22(26)24-20-8-5-17(15-20)16-25-13-11-19(12-14-25)18-6-9-21(27-4)10-7-18/h6-7,9-10,17,19-20H,5,8,11-16H2,1-4H3,(H,24,26)/t17-,20+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate has a molecular weight of 388.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 71064373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).