tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate

C20H32N2O3 — CID 86648684

IUPACtert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
SMILESCC(C)O[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NCc1ccccc1
InChIInChI=1S/C20H32N2O3/c1-15(2)24-18-14-22(19(23)25-20(3,4)5)12-11-17(18)21-13-16-9-7-6-8-10-16/h6-10,15,17-18,21H,11-14H2,1-5H3/t17-,18+/m0/s1
InChIKeyKHZAJKBPGFJDEL-ZWKOTPCHSA-N
MW348.49 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate

tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate (PubChem CID 86648684) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
PubChem CID86648684
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
SMILESCC(C)O[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NCc1ccccc1
InChIInChI=1S/C20H32N2O3/c1-15(2)24-18-14-22(19(23)25-20(3,4)5)12-11-17(18)21-13-16-9-7-6-8-10-16/h6-10,15,17-18,21H,11-14H2,1-5H3/t17-,18+/m0/s1
InChIKeyKHZAJKBPGFJDEL-ZWKOTPCHSA-N
XLogP3.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
(3R,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440731
(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440735
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802
4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76853997
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate
CID 140645530
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate (CID 86648684) is tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate is CC(C)O[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NCc1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate?
The InChIKey is KHZAJKBPGFJDEL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15(2)24-18-14-22(19(23)25-20(3,4)5)12-11-17(18)21-13-16-9-7-6-8-10-16/h6-10,15,17-18,21H,11-14H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate is sourced from PubChem (CID 86648684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).