tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate

C32H45N3O4 — CID 139510049

IUPACtert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate
SMILESCN1CC2(CCN(c3ccccc3OC(CCN(C)C(=O)OC(C)(C)C)c3ccccc3)CC2)OC2(CC2)C1
InChIInChI=1S/C32H45N3O4/c1-30(2,3)38-29(36)34(5)20-15-27(25-11-7-6-8-12-25)37-28-14-10-9-13-26(28)35-21-18-32(19-22-35)24-33(4)23-31(39-32)16-17-31/h6-14,27H,15-24H2,1-5H3
InChIKeyVOMKWVBJPCTJFV-UHFFFAOYSA-N
MW535.73 g/mol
LogP5.90
Rot. Bonds7

About tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate

tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate (PubChem CID 139510049) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate
PubChem CID139510049
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Nametert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate
SMILESCN1CC2(CCN(c3ccccc3OC(CCN(C)C(=O)OC(C)(C)C)c3ccccc3)CC2)OC2(CC2)C1
InChIInChI=1S/C32H45N3O4/c1-30(2,3)38-29(36)34(5)20-15-27(25-11-7-6-8-12-25)37-28-14-10-9-13-26(28)35-21-18-32(19-22-35)24-33(4)23-31(39-32)16-17-31/h6-14,27H,15-24H2,1-5H3
InChIKeyVOMKWVBJPCTJFV-UHFFFAOYSA-N
XLogP5.90
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl N-[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
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[3-[2-(2-hydroxyethyl)phenoxy]-3-phenylpropyl]-methylcarbamic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate (CID 139510049) is tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate is CN1CC2(CCN(c3ccccc3OC(CCN(C)C(=O)OC(C)(C)C)c3ccccc3)CC2)OC2(CC2)C1.
What is the InChIKey of tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate?
The InChIKey is VOMKWVBJPCTJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-30(2,3)38-29(36)34(5)20-15-27(25-11-7-6-8-12-25)37-28-14-10-9-13-26(28)35-21-18-32(19-22-35)24-33(4)23-31(39-32)16-17-31/h6-14,27H,15-24H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate?
tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate is sourced from PubChem (CID 139510049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).