tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate

C19H26Cl2N2O3 — CID 97167054

IUPACtert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(Cc1cc(Cl)ccc1Cl)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26Cl2N2O3/c1-19(2,3)26-18(25)23-10-6-5-7-16(23)17(24)22(4)12-13-11-14(20)8-9-15(13)21/h8-9,11,16H,5-7,10,12H2,1-4H3/t16-/m0/s1
InChIKeySVUBADNEWDGBAE-INIZCTEOSA-N
MW401.33 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97167054) has the molecular formula C19H26Cl2N2O3 and a molecular weight of 401.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
PubChem CID97167054
Molecular FormulaC19H26Cl2N2O3
Molecular Weight401.33 g/mol
Exact Mass400.13
IUPAC Nametert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(Cc1cc(Cl)ccc1Cl)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26Cl2N2O3/c1-19(2,3)26-18(25)23-10-6-5-7-16(23)17(24)22(4)12-13-11-14(20)8-9-15(13)21/h8-9,11,16H,5-7,10,12H2,1-4H3/t16-/m0/s1
InChIKeySVUBADNEWDGBAE-INIZCTEOSA-N
XLogP4.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173139
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049
tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173138
tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167074
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 71635198
tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174826
tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173536
tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60578065
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate (CID 97167054) is tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate is CN(Cc1cc(Cl)ccc1Cl)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is SVUBADNEWDGBAE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26Cl2N2O3/c1-19(2,3)26-18(25)23-10-6-5-7-16(23)17(24)22(4)12-13-11-14(20)8-9-15(13)21/h8-9,11,16H,5-7,10,12H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 401.33 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).