trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate

C19H27NO6 — CID 23629479

IUPACtrans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OCc2ccccc2)CC[C@@H](OC)[C@H](OC)CC1
InChIInChI=1S/C19H27NO6/c1-23-15-9-11-19(17(21)25-3,12-10-16(15)24-2)20-18(22)26-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,20,22)/t15-,16-/m1/s1
InChIKeyWFCGSTUWCIWDRQ-HZPDHXFCSA-N
MW365.43 g/mol
LogP2.43
Rot. Bonds6

About trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate

trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate (PubChem CID 23629479) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
PubChem CID23629479
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Nametrans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OCc2ccccc2)CC[C@@H](OC)[C@H](OC)CC1
InChIInChI=1S/C19H27NO6/c1-23-15-9-11-19(17(21)25-3,12-10-16(15)24-2)20-18(22)26-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,20,22)/t15-,16-/m1/s1
InChIKeyWFCGSTUWCIWDRQ-HZPDHXFCSA-N
XLogP2.43
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101481496
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
methyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclopropane-1-carboxylate
CID 177254785
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23252917
1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
CID 70987725

Frequently Asked Questions

What is the IUPAC name of trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate?
The IUPAC name of trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate (CID 23629479) is trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate?
The canonical SMILES for trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate is COC(=O)C1(NC(=O)OCc2ccccc2)CC[C@@H](OC)[C@H](OC)CC1.
What is the InChIKey of trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate?
The InChIKey is WFCGSTUWCIWDRQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H27NO6/c1-23-15-9-11-19(17(21)25-3,12-10-16(15)24-2)20-18(22)26-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,20,22)/t15-,16-/m1/s1.
What are the key properties of trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate?
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 23629479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).