benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate

C21H33N3O4 — CID 67447624

IUPACbenzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
SMILESC[C@@H](CCN1CCN(C(=O)OCc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O4/c1-17(22-19(25)28-21(2,3)4)10-11-23-12-14-24(15-13-23)20(26)27-16-18-8-6-5-7-9-18/h5-9,17H,10-16H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyRILZJFHZBSBUBZ-KRWDZBQOSA-N
MW391.51 g/mol
LogP3.24
Rot. Bonds6

About benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate

benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate (PubChem CID 67447624) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
PubChem CID67447624
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Namebenzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
SMILESC[C@@H](CCN1CCN(C(=O)OCc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O4/c1-17(22-19(25)28-21(2,3)4)10-11-23-12-14-24(15-13-23)20(26)27-16-18-8-6-5-7-9-18/h5-9,17H,10-16H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyRILZJFHZBSBUBZ-KRWDZBQOSA-N
XLogP3.24
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
CID 171652265
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate
CID 72582820
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate
CID 162512544
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
CID 69227629
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate (CID 67447624) is benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate is C[C@@H](CCN1CCN(C(=O)OCc2ccccc2)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate?
The InChIKey is RILZJFHZBSBUBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-17(22-19(25)28-21(2,3)4)10-11-23-12-14-24(15-13-23)20(26)27-16-18-8-6-5-7-9-18/h5-9,17H,10-16H2,1-4H3,(H,22,25)/t17-/m0/s1.
What are the key properties of benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate?
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate is sourced from PubChem (CID 67447624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).