tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate

C22H32Cl2N2O3 — CID 171625164

IUPACtert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(CCc2cc(Cl)c(OCC3CC3)c(Cl)c2)C1
InChIInChI=1S/C22H32Cl2N2O3/c1-22(2,3)29-21(27)25-17-5-4-9-26(13-17)10-8-16-11-18(23)20(19(24)12-16)28-14-15-6-7-15/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,25,27)/t17-/m1/s1
InChIKeyUJLSHBOSBWHHEN-QGZVFWFLSA-N
MW443.42 g/mol
LogP5.31
Rot. Bonds7

About tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate (PubChem CID 171625164) has the molecular formula C22H32Cl2N2O3 and a molecular weight of 443.42 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate
PubChem CID171625164
Molecular FormulaC22H32Cl2N2O3
Molecular Weight443.42 g/mol
Exact Mass442.18
IUPAC Nametert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(CCc2cc(Cl)c(OCC3CC3)c(Cl)c2)C1
InChIInChI=1S/C22H32Cl2N2O3/c1-22(2,3)29-21(27)25-17-5-4-9-26(13-17)10-8-16-11-18(23)20(19(24)12-16)28-14-15-6-7-15/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,25,27)/t17-/m1/s1
InChIKeyUJLSHBOSBWHHEN-QGZVFWFLSA-N
XLogP5.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate
CID 126818578
tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 170919239
tert-butyl N-[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]carbamate
CID 171852591
8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]octanoic acid
CID 175359647
tert-butyl N-[(3R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate
CID 176898296
methyl-methylidene-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phosphanium
CID 90806359
tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
CID 99834176
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 91641735
3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 170458985
2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 166176301
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate (CID 171625164) is tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(CCc2cc(Cl)c(OCC3CC3)c(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate?
The InChIKey is UJLSHBOSBWHHEN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32Cl2N2O3/c1-22(2,3)29-21(27)25-17-5-4-9-26(13-17)10-8-16-11-18(23)20(19(24)12-16)28-14-15-6-7-15/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,25,27)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate has a molecular weight of 443.42 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-[3,5-dichloro-4-(cyclopropylmethoxy)phenyl]ethyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 171625164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).