tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate

C22H35N3O3 — CID 51948460

IUPACtert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESC[C@@H]1CCCN(Cc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H35N3O3/c1-17-8-7-13-25(15-17)16-19-10-6-5-9-18(19)14-24-20(26)11-12-23-21(27)28-22(2,3)4/h5-6,9-10,17H,7-8,11-16H2,1-4H3,(H,23,27)(H,24,26)/t17-/m1/s1
InChIKeyWOZHRWRLEGNAOQ-QGZVFWFLSA-N
MW389.54 g/mol
LogP3.45
Rot. Bonds7

About tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 51948460) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID51948460
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESC[C@@H]1CCCN(Cc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H35N3O3/c1-17-8-7-13-25(15-17)16-19-10-6-5-9-18(19)14-24-20(26)11-12-23-21(27)28-22(2,3)4/h5-6,9-10,17H,7-8,11-16H2,1-4H3,(H,23,27)(H,24,26)/t17-/m1/s1
InChIKeyWOZHRWRLEGNAOQ-QGZVFWFLSA-N
XLogP3.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate (CID 51948460) is tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate is C[C@@H]1CCCN(Cc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is WOZHRWRLEGNAOQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-17-8-7-13-25(15-17)16-19-10-6-5-9-18(19)14-24-20(26)11-12-23-21(27)28-22(2,3)4/h5-6,9-10,17H,7-8,11-16H2,1-4H3,(H,23,27)(H,24,26)/t17-/m1/s1.
What are the key properties of tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 389.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 51948460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).