benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C22H31NO3 — CID 124860302

IUPACbenzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC1CCC(N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H31NO3/c1-25-19-11-9-18(10-12-19)23-21-17-8-7-16(13-17)20(21)22(24)26-14-15-5-3-2-4-6-15/h2-6,16-21,23H,7-14H2,1H3/t16-,17-,18?,19?,20-,21-/m0/s1
InChIKeyAXPYRYJYDDYXER-SXWQGVRPSA-N
MW357.49 g/mol
LogP3.69
Rot. Bonds6

About benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124860302) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID124860302
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Namebenzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC1CCC(N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H31NO3/c1-25-19-11-9-18(10-12-19)23-21-17-8-7-16(13-17)20(21)22(24)26-14-15-5-3-2-4-6-15/h2-6,16-21,23H,7-14H2,1H3/t16-,17-,18?,19?,20-,21-/m0/s1
InChIKeyAXPYRYJYDDYXER-SXWQGVRPSA-N
XLogP3.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl (1S,2R,3R,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860304
benzyl (1S,2R,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860303
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124848495
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 124864025
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
methyl (1S,2S,3R,4S)-3-(9H-fluoren-9-ylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 132962053
benzyl N-[(1S,2S,3S,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 171422180

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 124860302) is benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is COC1CCC(N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AXPYRYJYDDYXER-SXWQGVRPSA-N. The full InChI is InChI=1S/C22H31NO3/c1-25-19-11-9-18(10-12-19)23-21-17-8-7-16(13-17)20(21)22(24)26-14-15-5-3-2-4-6-15/h2-6,16-21,23H,7-14H2,1H3/t16-,17-,18?,19?,20-,21-/m0/s1.
What are the key properties of benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 357.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124860302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).