tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate

C19H27ClN2O4 — CID 90236031

IUPACtert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(Cc2ccccc2)C(=O)CCl)[C@@H](O)C1
InChIInChI=1S/C19H27ClN2O4/c1-19(2,3)26-18(25)21-10-9-15(16(23)13-21)22(17(24)11-20)12-14-7-5-4-6-8-14/h4-8,15-16,23H,9-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyMQPRXUHHTUCFEV-HOTGVXAUSA-N
MW382.89 g/mol
LogP2.62
Rot. Bonds4

About tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate (PubChem CID 90236031) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate
PubChem CID90236031
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Nametert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(Cc2ccccc2)C(=O)CCl)[C@@H](O)C1
InChIInChI=1S/C19H27ClN2O4/c1-19(2,3)26-18(25)21-10-9-15(16(23)13-21)22(17(24)11-20)12-14-7-5-4-6-8-14/h4-8,15-16,23H,9-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyMQPRXUHHTUCFEV-HOTGVXAUSA-N
XLogP2.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 138837244
tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
CID 178134938
N-benzyl-2-chloro-N-[(1R,2S)-2-hydroxycyclohexyl]acetamide
CID 118558613
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate
CID 87570963
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate
CID 59455623
tert-butyl 3-[benzyl(propyl)carbamoyl]piperidine-1-carboxylate
CID 55462555
tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate
CID 140645530
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate (CID 90236031) is tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N(Cc2ccccc2)C(=O)CCl)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is MQPRXUHHTUCFEV-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-19(2,3)26-18(25)21-10-9-15(16(23)13-21)22(17(24)11-20)12-14-7-5-4-6-8-14/h4-8,15-16,23H,9-13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 90236031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).