trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate

C22H33NO4 — CID 58784515

IUPACtrans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC1COCCC1N[C@@H]1CC[C@@](C(=O)OCc2ccccc2)(C(C)C)C1
InChIInChI=1S/C22H33NO4/c1-16(2)22(21(24)27-14-17-7-5-4-6-8-17)11-9-18(13-22)23-19-10-12-26-15-20(19)25-3/h4-8,16,18-20,23H,9-15H2,1-3H3/t18-,19?,20?,22+/m1/s1
InChIKeyYLJCFAKCACTZRQ-LCLFBYRMSA-N
MW375.51 g/mol
LogP3.32
Rot. Bonds7

About trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate

trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate (PubChem CID 58784515) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate
PubChem CID58784515
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Nametrans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC1COCCC1N[C@@H]1CC[C@@](C(=O)OCc2ccccc2)(C(C)C)C1
InChIInChI=1S/C22H33NO4/c1-16(2)22(21(24)27-14-17-7-5-4-6-8-17)11-9-18(13-22)23-19-10-12-26-15-20(19)25-3/h4-8,16,18-20,23H,9-15H2,1-3H3/t18-,19?,20?,22+/m1/s1
InChIKeyYLJCFAKCACTZRQ-LCLFBYRMSA-N
XLogP3.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid
CID 58629612
benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate
CID 142892378
benzyl 3-[(3-methoxyoxan-4-yl)amino]cyclopentane-1-carboxylate;ethane;propane
CID 142943067
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
[3-[(3-methoxyoxan-4-yl)amino]-1-methylcyclopentyl]-(4-phenylpiperidin-1-yl)methanone
CID 143164089
[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 53326701
butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 154730960
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59734987
[(1R,3S)-3-[[(3R,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 118618886
2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
CID 142827000
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[(1S,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 46216077

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate (CID 58784515) is trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate is COC1COCCC1N[C@@H]1CC[C@@](C(=O)OCc2ccccc2)(C(C)C)C1.
What is the InChIKey of trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate?
The InChIKey is YLJCFAKCACTZRQ-LCLFBYRMSA-N. The full InChI is InChI=1S/C22H33NO4/c1-16(2)22(21(24)27-14-17-7-5-4-6-8-17)11-9-18(13-22)23-19-10-12-26-15-20(19)25-3/h4-8,16,18-20,23H,9-15H2,1-3H3/t18-,19?,20?,22+/m1/s1.
What are the key properties of trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate?
trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 58784515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).