tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate

C21H31NO6S — CID 11144370

IUPACtert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COC1CCCCO1)C1(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H31NO6S/c1-20(2,3)28-19(23)22-17(15-27-18-11-7-8-14-26-18)21(12-13-21)29(24,25)16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,22,23)/t17-,18?/m1/s1
InChIKeyPFNRZGJBKXDPIP-QNSVNVJESA-N
MW425.55 g/mol
LogP3.43
Rot. Bonds7

About tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate

tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate (PubChem CID 11144370) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate
PubChem CID11144370
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Nametert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COC1CCCCO1)C1(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H31NO6S/c1-20(2,3)28-19(23)22-17(15-27-18-11-7-8-14-26-18)21(12-13-21)29(24,25)16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,22,23)/t17-,18?/m1/s1
InChIKeyPFNRZGJBKXDPIP-QNSVNVJESA-N
XLogP3.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate (CID 11144370) is tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](COC1CCCCO1)C1(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate?
The InChIKey is PFNRZGJBKXDPIP-QNSVNVJESA-N. The full InChI is InChI=1S/C21H31NO6S/c1-20(2,3)28-19(23)22-17(15-27-18-11-7-8-14-26-18)21(12-13-21)29(24,25)16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,22,23)/t17-,18?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate?
tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate has a molecular weight of 425.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate is sourced from PubChem (CID 11144370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).