trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C19H27NO4 — CID 15431586

IUPACtrans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESC[C@@H]1CC[C@@](NC(=O)OC(C)(C)C)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H27NO4/c1-14-10-11-19(12-14,20-17(22)24-18(2,3)4)16(21)23-13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,20,22)/t14-,19+/m1/s1
InChIKeyFHKBHAKXTDMYGV-KUHUBIRLSA-N
MW333.43 g/mol
LogP3.81
Rot. Bonds4

About trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 15431586) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID15431586
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametrans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESC[C@@H]1CC[C@@](NC(=O)OC(C)(C)C)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H27NO4/c1-14-10-11-19(12-14,20-17(22)24-18(2,3)4)16(21)23-13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,20,22)/t14-,19+/m1/s1
InChIKeyFHKBHAKXTDMYGV-KUHUBIRLSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxycyclopentane-1-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclopentane-1-carboxylate
CID 91060459
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155622735
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123769381
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
tert-butyl N-[(1S)-1-methyl-2-phenylmethoxycyclobutyl]carbamate
CID 70826140
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 139176912

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 15431586) is trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is C[C@@H]1CC[C@@](NC(=O)OC(C)(C)C)(C(=O)OCc2ccccc2)C1.
What is the InChIKey of trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is FHKBHAKXTDMYGV-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14-10-11-19(12-14,20-17(22)24-18(2,3)4)16(21)23-13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,20,22)/t14-,19+/m1/s1.
What are the key properties of trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 15431586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).