tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate

C27H35NO3 — CID 135033433

IUPACtert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1[C@H](O)CC=CC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO3/c1-20(22-15-9-6-10-16-22)28(19-21-13-7-5-8-14-21)25-23(17-11-12-18-24(25)29)26(30)31-27(2,3)4/h5-16,20,23-25,29H,17-19H2,1-4H3/t20-,23-,24+,25+/m0/s1
InChIKeyBBQADEOPKHRURV-MNPDLOSFSA-N
MW421.58 g/mol
LogP5.29
Rot. Bonds6

About tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate

tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate (PubChem CID 135033433) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate
PubChem CID135033433
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Nametert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1[C@H](O)CC=CC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO3/c1-20(22-15-9-6-10-16-22)28(19-21-13-7-5-8-14-21)25-23(17-11-12-18-24(25)29)26(30)31-27(2,3)4/h5-16,20,23-25,29H,17-19H2,1-4H3/t20-,23-,24+,25+/m0/s1
InChIKeyBBQADEOPKHRURV-MNPDLOSFSA-N
XLogP5.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 10716471
cis-tert-butyl (1R,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10407376
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
methyl (2R*,4S*)-4-hydroxy-1-[2-(phenylethynyl)benzyl]piperidine-2-carboxylate
CID 133126151
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate
CID 168976236
1,1-Dimethylethyl (2R,3R)-2-hydroxy-3-[[(1R)-1-phenylethyl](phenylmethyl)amino]butanoate
CID 9999176
trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate
CID 10430692
tert-butyl (3S,4R,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 10573788
(3S,4S)-tert-Butyl 4-dibenzylamino-3-hydroxy-5-phenylpentanoate
CID 10599465
tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate
CID 11187116
tert-butyl (1R,2S,3R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11211552

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate (CID 135033433) is tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1[C@H](O)CC=CC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate?
The InChIKey is BBQADEOPKHRURV-MNPDLOSFSA-N. The full InChI is InChI=1S/C27H35NO3/c1-20(22-15-9-6-10-16-22)28(19-21-13-7-5-8-14-21)25-23(17-11-12-18-24(25)29)26(30)31-27(2,3)4/h5-16,20,23-25,29H,17-19H2,1-4H3/t20-,23-,24+,25+/m0/s1.
What are the key properties of tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate?
tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate has a molecular weight of 421.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate is sourced from PubChem (CID 135033433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).