tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate

C20H29ClN2O4 — CID 153283796

IUPACtert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate
SMILESCOc1cc(Cl)cc2c1C[C@@H](O)[C@@H]2N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29ClN2O4/c1-20(2,3)27-19(25)22-13-6-5-7-23(11-13)18-15-8-12(21)9-17(26-4)14(15)10-16(18)24/h8-9,13,16,18,24H,5-7,10-11H2,1-4H3,(H,22,25)/t13-,16-,18-/m1/s1
InChIKeyNLPUIQHLHIFKEL-MZMPZRCHSA-N
MW396.92 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate (PubChem CID 153283796) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate
PubChem CID153283796
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Nametert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate
SMILESCOc1cc(Cl)cc2c1C[C@@H](O)[C@@H]2N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29ClN2O4/c1-20(2,3)27-19(25)22-13-6-5-7-23(11-13)18-15-8-12(21)9-17(26-4)14(15)10-16(18)24/h8-9,13,16,18,24H,5-7,10-11H2,1-4H3,(H,22,25)/t13-,16-,18-/m1/s1
InChIKeyNLPUIQHLHIFKEL-MZMPZRCHSA-N
XLogP3.30
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate
CID 166967772
tert-butyl N-[(3R)-1-cyclopropylpiperidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-(4-hydroxycyclohexyl)piperidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 124909009
tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 55911105
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
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tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
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tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566123
tert-butyl N-(1-hydroxyazepan-3-yl)carbamate
CID 70285505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate (CID 153283796) is tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate is COc1cc(Cl)cc2c1C[C@@H](O)[C@@H]2N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate?
The InChIKey is NLPUIQHLHIFKEL-MZMPZRCHSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-20(2,3)27-19(25)22-13-6-5-7-23(11-13)18-15-8-12(21)9-17(26-4)14(15)10-16(18)24/h8-9,13,16,18,24H,5-7,10-11H2,1-4H3,(H,22,25)/t13-,16-,18-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate has a molecular weight of 396.92 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 153283796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).